4-(2-hydroxypropoxycarbonyl)-3-(2-hydroxypropyl)benzoic acid

C14H18O6 — CID 67630711

IUPAC4-(2-hydroxypropoxycarbonyl)-3-(2-hydroxypropyl)benzoic acid
SMILESCC(O)COC(=O)c1ccc(C(=O)O)cc1CC(C)O
InChIInChI=1S/C14H18O6/c1-8(15)5-11-6-10(13(17)18)3-4-12(11)14(19)20-7-9(2)16/h3-4,6,8-9,15-16H,5,7H2,1-2H3,(H,17,18)
InChIKeyGUCPWPMLDJMACU-UHFFFAOYSA-N
MW282.29 g/mol
LogP0.85
Rot. Bonds6

About 4-(2-hydroxypropoxycarbonyl)-3-(2-hydroxypropyl)benzoic acid

4-(2-hydroxypropoxycarbonyl)-3-(2-hydroxypropyl)benzoic acid (PubChem CID 67630711) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is 4-(2-hydroxypropoxycarbonyl)-3-(2-hydroxypropyl)benzoic acid.

Molecular Properties

Compound Name4-(2-hydroxypropoxycarbonyl)-3-(2-hydroxypropyl)benzoic acid
PubChem CID67630711
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name4-(2-hydroxypropoxycarbonyl)-3-(2-hydroxypropyl)benzoic acid
SMILESCC(O)COC(=O)c1ccc(C(=O)O)cc1CC(C)O
InChIInChI=1S/C14H18O6/c1-8(15)5-11-6-10(13(17)18)3-4-12(11)14(19)20-7-9(2)16/h3-4,6,8-9,15-16H,5,7H2,1-2H3,(H,17,18)
InChIKeyGUCPWPMLDJMACU-UHFFFAOYSA-N
XLogP0.85
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(2-hydroxypropoxy)propyl]terephthalic acid
CID 139699704
2-[2-(2,5-dicarboxybenzoyl)oxypropoxycarbonyl]terephthalic acid
CID 123861760
4-[2-(2-hydroxypropoxy)ethyl]benzene-1,3-dicarboxylic acid
CID 139699705
3-(bromomethyl)-4-methoxycarbonylbenzoic acid
CID 141496614
4-hydroxy-2-(2-methylpropyl)benzoic acid;2-methylpropyl 4-hydroxybenzoate
CID 159650836
4-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid
CID 139699918
4-(3-methylbutoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 174925736
ethyl 4-(2-hydroxypropyl)-2-(2-methylpropyl)benzoate
CID 91468051
4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate
CID 174539345
3-amino-4-propan-2-yloxycarbonylbenzoic acid
CID 154294271
4-(2-propylheptoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 86184000
ethyl 3-carbamoyl-2-chloro-4-(2-hydroxypropyl)benzoate
CID 69349481

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxypropoxycarbonyl)-3-(2-hydroxypropyl)benzoic acid?
The IUPAC name of 4-(2-hydroxypropoxycarbonyl)-3-(2-hydroxypropyl)benzoic acid (CID 67630711) is 4-(2-hydroxypropoxycarbonyl)-3-(2-hydroxypropyl)benzoic acid.
What is the SMILES notation for 4-(2-hydroxypropoxycarbonyl)-3-(2-hydroxypropyl)benzoic acid?
The canonical SMILES for 4-(2-hydroxypropoxycarbonyl)-3-(2-hydroxypropyl)benzoic acid is CC(O)COC(=O)c1ccc(C(=O)O)cc1CC(C)O.
What is the InChIKey of 4-(2-hydroxypropoxycarbonyl)-3-(2-hydroxypropyl)benzoic acid?
The InChIKey is GUCPWPMLDJMACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6/c1-8(15)5-11-6-10(13(17)18)3-4-12(11)14(19)20-7-9(2)16/h3-4,6,8-9,15-16H,5,7H2,1-2H3,(H,17,18).
What are the key properties of 4-(2-hydroxypropoxycarbonyl)-3-(2-hydroxypropyl)benzoic acid?
4-(2-hydroxypropoxycarbonyl)-3-(2-hydroxypropyl)benzoic acid has a molecular weight of 282.29 g/mol, XLogP of 0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxypropoxycarbonyl)-3-(2-hydroxypropyl)benzoic acid is sourced from PubChem (CID 67630711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).